Natural Product: ENC002898

NPs Basic Information

Download MOL File
Name
Tetrahydroaltersolanol B
Molecular Formula C16H20O6
IUPAC Name*
(2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
SMILES
C[C@@]1(C[C@H]2[C@H](C[C@H]1O)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)O
InChI
InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1
InChIKey
GYPNJHLHXZTDFI-AGMUGAOZSA-N
Synonyms
Tetrahydroaltersolanol B; Tetrahydroaltersolanol-b; 7H9XZJ8YVD; 85483-70-1; (2R,3S,4aS,9aS,10R)-1,3,4,4a,9a,10-Hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-9(2H)-anthracenone; UNII-7H9XZJ8YVD; CHEMBL2011665; 9(2H)-ANTHRACENONE, 1,3,4,4A,9A,10-HEXAHYDRO-2,3,8,10-TETRAHYDROXY-6-METHOXY-3-METHYL-, (2R-(2.ALPHA.,3.ALPHA.,4A.ALPHA.,9A.BETA.,10.ALPHA.))-; 9(2H)-Anthracenone, 1,3,4,4a,9a,10-hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-, (2R-(2alpha,3alpha,4aalpha,9abeta,10alpha))-
CAS 85483-70-1
PubChem CID 70683135
ChEMBL ID CHEMBL2011665
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 308.33 ALogp: 0.4
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.348 MDCK Permeability: 0.00000725
Pgp-inhibitor: 0.008 Pgp-substrate: 0.462
Human Intestinal Absorption (HIA): 0.749 20% Bioavailability (F20%): 0.542
30% Bioavailability (F30%): 0.97

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.134 Plasma Protein Binding (PPB): 75.44%
Volume Distribution (VD): 0.911 Fu: 16.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.255
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.472
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.215
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.171
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.204

ADMET: Excretion

Clearance (CL): 14.437 Half-life (T1/2): 0.557

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.236
Drug-inuced Liver Injury (DILI): 0.221 AMES Toxicity: 0.096
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.189
Skin Sensitization: 0.601 Carcinogencity: 0.175
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.764
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002598 0.690 D0Z1FX 0.269
ENC005224 0.667 D0R9WP 0.265
ENC002081 0.662 D03DXN 0.260
ENC002510 0.544 D0J1ML 0.253
ENC002607 0.526 D0T7ZQ 0.253
ENC002695 0.526 D07MGA 0.250
ENC002159 0.526 D08QMX 0.247
ENC006047 0.522 D0D4HN 0.241
ENC002597 0.519 D03BLF 0.241
ENC006046 0.479 D01XWG 0.237
*Note: the compound similarity was calculated by RDKIT.